Information card for entry 1550480

Structure parameters

• Formula: C17 H17 Cl N2 O3
• Calculated formula: C17 H17 Cl N2 O3
• SMILES: ClCCC[C@@H]1c2c(NN(C1=O)C(=O)OC)ccc1ccccc21
• Title of publication: A tandem dearomatization/rearomatization strategy: enantioselective N-heterocyclic carbene-catalyzed α-arylation
• Authors of publication: Wu, Zijun; Wang, Jian
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 7.599 ± 0.0001 Å
• b: 10.249 ± 0.0001 Å
• c: 10.488 ± 0.0001 Å
• α: 90°
• β: 109.1 ± 0.001°
• γ: 90°
• Cell volume: 771.861 ± 0.015 ų
• Cell temperature: 100.3 ± 0.7 K
• Ambient diffraction temperature: 100.3 ± 0.7 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0245
• Residual factor for significantly intense reflections: 0.0244
• Weighted residual factors for significantly intense reflections: 0.0628
• Weighted residual factors for all reflections included in the refinement: 0.0629
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No